QCHEM

If you want your jobs to run faster in the queue

#SBATCH -A mendoza_q

#SBATCH --exclude=amr-163,amr-178,amr-179

this should submit to our queue, exclude your buyin nodes and flip the jobs to run in the general partition, avoiding incurring cpu.

Example of submission script:

#!/bin/bash

#SBATCH --time=120:00:00        # limit of wall clock time - how long the job will run (same as -t)

#SBATCH --nodes=1      # number of different nodes - could be an exact number or a range of nodes (same as -N)

#SBATCH --ntasks=12   # number of tasks - how many tasks (nodes) that you require (same as -n)

#SBATCH --cpus-per-task=2       # number of CPUs (or cores) per task (same as -c)

#SBATCH --mem-per-cpu=2G    # memory required per allocated CPU (or core) - amount of memory (in bytes)

#SBATCH --job-name test.in       # you can give your job a name for easier identification (same as -J)

module load qchem/6.1.1-shm

qchem test.in test.out

Example of input script:

A Sample input for optimization of CH3Cl (test.in or test.com format) on Q-Chem interface:

$molecule

0 1

  C    0.0000000    0.0000000   -1.1412800

  H    0.0000000    1.0325100   -1.4825600

  H   -0.8941800   -0.5162600   -1.4825600

  H    0.8941800   -0.5162600   -1.4825600

 Cl    0.0000000    0.0000000    0.6644300

$end

$rem

   BASIS  =  6-31G*

   GUI  =  2

   JOB_TYPE  =  Optimization

   METHOD  =  B3LYP

   SCF_CONVERGENCE  =  8

$end

Input & Output can be found in the following DropBox link: 

https://www.dropbox.com/s/rwoszdcc0sbj87m/CH3Cl_opt_freq.out?dl=0

If you want to submit to general, but not incur cpu hours

If you want to submit to general, but not incur cpu hours, as what happens when they don't go through the buyin, they can try submitting with the following options in their submit scripts:

#SBATCH -A mendoza_q

#SBATCH --exclude=amr-163,amr-178,amr-179

this should submit to your queue, exclude your buyin nodes and flip the jobs to run in the general partition, avoiding incurring cpu.